Absorption spectra of poly-N-vinylcarbazole derivatives by experiment and simulation

Makowska-Janusik, M. and Sanetra, J. and Palmer, H. and Bogdal, D. and Gondek, E. and Kityk, I.V. (2004) Absorption spectra of poly-N-vinylcarbazole derivatives by experiment and simulation. European Polymer Journal, 40 (4). pp. 799-804. ISSN 0014-3057

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Abstract:	Geometry molecular optimization and quantum chemical simulations of absorption spectra for newly synthesized poly-N-vinylcarbazole derivatives were performed using a semi-empirical approach. The studied polymers were modified by changing the positions of the carbazole group with respect to the polymer backbone. The absorption spectra were calculated for different numbers of PNVK monomers. A sufficient agreement between the calculated and experimentally measured spectra was observed. A change of the red shift absorption with respect to the blue shift was observed for cases when the number of monomers was higher than 4. The theoretical simulations indicate that this behavior is a consequence of the specific molecular structure of the considered molecules. The results demonstrate the potential of combined simulation and experimental studies in materials engineering and searching of new electro-luminescent materials.
Item Type:	Article
Copyright:	© 2004 Elsevier
Faculty:	Electrical Engineering, Mathematics and Computer Science (EEMCS)
Link to this item:	http://purl.utwente.nl/publications/76274
Official URL:	http://dx.doi.org/10.1016/j.eurpolymj.2003.11.019
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